Molecule card · MolClass #33898
859635
859635: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 859635Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33898
- InChIKey
- GGNWDFCBSRAONG-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc2c(CO1)sc3ncn4nc(nc4(c23))c5ccco5)
- Standard InChI
- InChI=1S/C16H14N4O2S/c1-16(2)6-9-11(7-22-16)23-15-12(9)14-18-13(10-4-3-5-21-10)19-20(14)8-17-15/h3-5,8H,6-7H2,1-2H3
- Stored Murcko scaffold
- n1cn2nc(nc2c3c1sc4c3CCOC4)-c5occc5
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.717
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 859635